methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate

C29H28Cl2N2O5 — CID 139364944

IUPACmethyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2C(=O)[C@@H]3C[C@H]2CC3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIInChI=1S/C29H28Cl2N2O5/c1-36-25(34)12-7-16-5-10-18(11-6-16)33-19-13-20(29(33)35)24(14-19)37-15-21-27(32-38-28(21)17-8-9-17)26-22(30)3-2-4-23(26)31/h2-6,10-11,17,19-20,24H,7-9,12-15H2,1H3/t19-,20+,24?/m0/s1
InChIKeyHPDLYGCUAAZOPA-ZPVKFHTISA-N
MW555.46 g/mol
LogP6.34
Rot. Bonds9

About methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate

methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate (PubChem CID 139364944) has the molecular formula C29H28Cl2N2O5 and a molecular weight of 555.46 g/mol. Its IUPAC name is methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
PubChem CID139364944
Molecular FormulaC29H28Cl2N2O5
Molecular Weight555.46 g/mol
Exact Mass554.14
IUPAC Namemethyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2C(=O)[C@@H]3C[C@H]2CC3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIInChI=1S/C29H28Cl2N2O5/c1-36-25(34)12-7-16-5-10-18(11-6-16)33-19-13-20(29(33)35)24(14-19)37-15-21-27(32-38-28(21)17-8-9-17)26-22(30)3-2-4-23(26)31/h2-6,10-11,17,19-20,24H,7-9,12-15H2,1H3/t19-,20+,24?/m0/s1
InChIKeyHPDLYGCUAAZOPA-ZPVKFHTISA-N
XLogP6.34
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate with MolForge

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Related Compounds

[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid
CID 155766878
methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 175693235
3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid
CID 139345194
methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate
CID 139365002
(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 171058770
2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid
CID 139345229
5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluoropyridine-2-carboxamide
CID 166695647
tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzoate
CID 153418827
tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 134285098
(2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
CID 139345336
methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 139345366
methyl 2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]acetate
CID 139364910

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate (CID 139364944) is methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2C(=O)[C@@H]3C[C@H]2CC3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.
What is the InChIKey of methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
The InChIKey is HPDLYGCUAAZOPA-ZPVKFHTISA-N. The full InChI is InChI=1S/C29H28Cl2N2O5/c1-36-25(34)12-7-16-5-10-18(11-6-16)33-19-13-20(29(33)35)24(14-19)37-15-21-27(32-38-28(21)17-8-9-17)26-22(30)3-2-4-23(26)31/h2-6,10-11,17,19-20,24H,7-9,12-15H2,1H3/t19-,20+,24?/m0/s1.
What are the key properties of methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate?
methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate has a molecular weight of 555.46 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate is sourced from PubChem (CID 139364944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).